REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oqd_1_D DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.044 113.512 114.554 0.004 0.000 2.901 2 T HA 0.720 5.070 4.350 0.000 0.000 0.293 2 T C -1.105 173.603 174.700 0.013 0.000 1.084 2 T CA -0.605 61.501 62.100 0.010 0.000 1.008 2 T CB 2.502 71.381 68.868 0.019 0.000 1.170 2 T HN 0.227 nan 8.240 nan 0.000 0.509 3 Q N 1.384 121.199 119.800 0.024 0.000 2.400 3 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 3 Q C -1.123 174.921 176.000 0.073 0.000 1.008 3 Q CA -0.894 54.929 55.803 0.033 0.000 0.841 3 Q CB 0.998 29.756 28.738 0.032 0.000 1.220 3 Q HN 0.555 nan 8.270 nan 0.000 0.474 4 D N 2.013 122.457 120.400 0.073 0.000 2.399 4 D HA 0.236 4.877 4.640 0.000 0.000 0.241 4 D C -0.238 176.152 176.300 0.149 0.000 1.133 4 D CA 0.078 54.144 54.000 0.109 0.000 0.890 4 D CB 0.678 41.541 40.800 0.105 0.000 1.201 4 D HN 0.616 nan 8.370 nan 0.000 0.432 5 C N 0.479 119.868 119.300 0.147 0.000 3.284 5 C HA 0.780 5.240 4.460 0.000 0.000 0.338 5 C C -1.135 173.786 174.990 -0.115 0.000 1.237 5 C CA -1.178 57.907 59.018 0.111 0.000 1.276 5 C CB 0.089 27.982 27.740 0.254 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.435 122.478 121.223 -0.300 0.000 2.470 6 L HA 0.678 5.018 4.340 0.000 0.000 0.268 6 L C -0.903 175.587 176.870 -0.632 0.000 0.964 6 L CA -0.007 54.510 54.840 -0.540 0.000 0.839 6 L CB 1.832 43.684 42.059 -0.345 0.000 1.276 6 L HN 0.991 nan 8.230 nan 0.000 0.403 7 Q N 3.466 122.765 119.800 -0.834 0.000 2.353 7 Q HA 0.591 4.931 4.340 0.000 0.000 0.268 7 Q C -1.810 173.988 176.000 -0.336 0.000 1.045 7 Q CA -0.796 54.708 55.803 -0.498 0.000 0.811 7 Q CB 2.116 30.688 28.738 -0.277 0.000 1.305 7 Q HN 0.555 nan 8.270 nan 0.000 0.447 8 L N 3.631 124.672 121.223 -0.304 0.000 2.334 8 L HA 0.611 4.951 4.340 0.000 0.000 0.273 8 L C -0.649 176.242 176.870 0.035 0.000 1.013 8 L CA -0.510 54.212 54.840 -0.197 0.000 0.816 8 L CB 1.857 43.608 42.059 -0.514 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 0.920 121.665 120.570 0.291 0.000 2.730 9 I HA 0.576 4.746 4.170 0.000 0.000 0.298 9 I C -0.098 176.371 176.117 0.586 0.000 1.089 9 I CA -0.949 60.613 61.300 0.438 0.000 1.041 9 I CB 2.162 40.323 38.000 0.269 0.000 1.235 9 I HN 0.722 nan 8.210 nan 0.000 0.423 10 A N 3.350 126.476 122.820 0.510 0.000 2.531 10 A HA 0.074 4.394 4.320 0.000 0.000 0.236 10 A C -0.390 177.265 177.584 0.119 0.000 1.062 10 A CA 0.237 52.388 52.037 0.191 0.000 0.760 10 A CB -0.027 19.000 19.000 0.045 0.000 0.995 10 A HN 0.658 nan 8.150 nan 0.000 0.501 11 D N 1.616 122.033 120.400 0.029 0.000 2.473 11 D HA 0.279 4.919 4.640 0.000 0.000 0.226 11 D C 1.264 177.559 176.300 -0.009 0.000 1.089 11 D CA 0.339 54.358 54.000 0.031 0.000 0.883 11 D CB 0.441 41.261 40.800 0.035 0.000 1.029 11 D HN 0.406 nan 8.370 nan 0.000 0.517 12 S N 2.433 118.136 115.700 0.005 0.000 2.537 12 S HA -0.127 4.344 4.470 0.000 0.000 0.240 12 S C 1.054 175.650 174.600 -0.007 0.000 0.981 12 S CA 0.569 58.765 58.200 -0.007 0.000 0.948 12 S CB -0.154 63.050 63.200 0.007 0.000 0.759 12 S HN 0.585 nan 8.310 nan 0.000 0.531 13 E N 1.433 121.633 120.200 -0.001 0.000 2.463 13 E HA 0.093 4.443 4.350 0.000 0.000 0.193 13 E C 0.298 176.894 176.600 -0.007 0.000 1.041 13 E CA 0.322 56.722 56.400 -0.000 0.000 0.879 13 E CB 0.542 30.247 29.700 0.009 0.000 0.997 13 E HN 0.756 nan 8.360 nan 0.000 0.478 14 T N -1.576 112.967 114.554 -0.018 0.000 2.903 14 T HA 0.468 4.818 4.350 0.000 0.000 0.299 14 T C -2.958 171.720 174.700 -0.037 0.000 1.093 14 T CA -2.397 59.689 62.100 -0.023 0.000 1.002 14 T CB 2.152 71.006 68.868 -0.022 0.000 1.127 14 T HN -0.309 nan 8.240 nan 0.000 0.488 15 P HA 0.232 nan 4.420 nan 0.000 0.269 15 P C 0.176 177.447 177.300 -0.049 0.000 1.215 15 P CA -0.236 62.843 63.100 -0.035 0.000 0.780 15 P CB 0.194 31.881 31.700 -0.022 0.000 0.898 16 T N 0.039 114.561 114.554 -0.053 0.000 2.916 16 T HA 0.281 4.631 4.350 0.000 0.000 0.303 16 T C 0.473 175.163 174.700 -0.016 0.000 1.025 16 T CA -0.507 61.555 62.100 -0.063 0.000 1.142 16 T CB -0.216 68.611 68.868 -0.068 0.000 0.947 16 T HN 0.150 nan 8.240 nan 0.000 0.544 17 I N 2.528 123.105 120.570 0.011 0.000 2.471 17 I HA 0.155 4.325 4.170 0.000 0.000 0.286 17 I C 0.579 176.784 176.117 0.148 0.000 1.079 17 I CA -0.313 61.023 61.300 0.059 0.000 1.398 17 I CB 0.866 38.892 38.000 0.042 0.000 1.403 17 I HN 0.601 nan 8.210 nan 0.000 0.530 18 Q N 6.621 126.484 119.800 0.106 0.000 2.256 18 Q HA 0.578 4.919 4.340 0.000 0.000 0.257 18 Q C -0.919 175.170 176.000 0.148 0.000 0.936 18 Q CA -0.441 55.442 55.803 0.132 0.000 0.903 18 Q CB 1.650 30.430 28.738 0.069 0.000 1.263 18 Q HN 0.486 nan 8.270 nan 0.000 0.440 19 K N 0.768 121.305 120.400 0.229 0.000 2.600 19 K HA 0.431 4.751 4.320 0.000 0.000 0.262 19 K C -0.353 176.404 176.600 0.261 0.000 0.935 19 K CA 0.175 56.575 56.287 0.188 0.000 0.866 19 K CB 0.850 33.407 32.500 0.095 0.000 1.354 19 K HN 0.651 nan 8.250 nan 0.000 0.419 20 G N 2.916 111.817 108.800 0.168 0.000 2.379 20 G HA2 -0.354 3.606 3.960 0.000 0.000 0.297 20 G HA3 -0.354 3.606 3.960 0.000 0.000 0.297 20 G C 0.260 175.341 174.900 0.302 0.000 1.004 20 G CA 1.722 46.935 45.100 0.188 0.000 0.921 20 G HN 2.104 nan 8.290 nan 0.000 0.511 21 S N -4.066 111.759 115.700 0.207 0.000 3.561 21 S HA -0.276 4.194 4.470 0.000 0.000 0.318 21 S C 0.206 174.853 174.600 0.080 0.000 1.181 21 S CA 1.755 60.029 58.200 0.123 0.000 0.916 21 S CB -2.241 61.000 63.200 0.068 0.000 0.966 21 S HN 1.728 nan 8.310 nan 0.000 0.550 22 Y N 0.512 120.829 120.300 0.027 0.000 2.524 22 Y HA 0.676 5.226 4.550 0.000 0.000 0.344 22 Y C 0.789 176.619 175.900 -0.118 0.000 1.012 22 Y CA -0.597 57.446 58.100 -0.095 0.000 1.068 22 Y CB 2.228 40.601 38.460 -0.145 0.000 1.249 22 Y HN 0.253 nan 8.280 nan 0.000 0.468 23 T N 3.734 118.189 114.554 -0.164 0.000 2.779 23 T HA 0.528 4.878 4.350 0.000 0.000 0.280 23 T C -1.242 173.253 174.700 -0.341 0.000 0.987 23 T CA -0.489 61.538 62.100 -0.123 0.000 0.966 23 T CB 0.037 68.845 68.868 -0.100 0.000 0.933 23 T HN 0.204 nan 8.240 nan 0.000 0.442 24 F N 1.786 121.708 119.950 -0.047 0.000 2.467 24 F HA 0.461 4.988 4.527 0.000 0.000 0.336 24 F C 0.297 175.939 175.800 -0.262 0.000 1.123 24 F CA -1.163 56.770 58.000 -0.112 0.000 0.964 24 F CB 1.168 40.125 39.000 -0.073 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.447 25 V N 4.847 124.567 119.914 -0.322 0.000 2.655 25 V HA 0.114 4.234 4.120 0.000 0.000 0.300 25 V C -2.115 173.453 176.094 -0.877 0.000 1.044 25 V CA -1.327 60.548 62.300 -0.708 0.000 1.095 25 V CB 0.491 31.567 31.823 -1.245 0.000 0.952 25 V HN 0.485 nan 8.190 nan 0.000 0.485 26 P HA 0.195 nan 4.420 nan 0.000 0.284 26 P C -0.918 176.172 177.300 -0.349 0.000 1.343 26 P CA -0.193 62.694 63.100 -0.355 0.000 0.826 26 P CB 0.221 31.812 31.700 -0.180 0.000 0.956 27 W N 4.056 125.386 121.300 0.050 0.000 2.283 27 W HA 0.554 5.214 4.660 0.000 0.000 0.341 27 W C -0.163 176.384 176.519 0.045 0.000 1.206 27 W CA -0.748 56.633 57.345 0.060 0.000 1.294 27 W CB 0.717 30.230 29.460 0.088 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.608 124.055 121.223 0.374 0.000 2.422 28 L HA 0.473 4.813 4.340 0.000 0.000 0.264 28 L C -1.052 175.919 176.870 0.169 0.000 0.984 28 L CA -1.089 53.875 54.840 0.207 0.000 0.819 28 L CB 1.572 43.727 42.059 0.161 0.000 1.330 28 L HN 0.340 nan 8.230 nan 0.000 0.410 29 L N 2.690 123.973 121.223 0.100 0.000 2.462 29 L HA 0.242 4.583 4.340 0.000 0.000 0.272 29 L C 1.063 177.973 176.870 0.067 0.000 1.166 29 L CA 1.129 55.997 54.840 0.046 0.000 0.880 29 L CB 1.075 43.148 42.059 0.023 0.000 1.142 29 L HN 0.862 nan 8.230 nan 0.000 0.473 30 S N 4.940 120.666 115.700 0.044 0.000 2.355 30 S HA 0.267 4.737 4.470 0.000 0.000 0.216 30 S C 0.029 174.757 174.600 0.213 0.000 1.037 30 S CA 0.561 58.836 58.200 0.125 0.000 0.955 30 S CB -0.035 63.249 63.200 0.139 0.000 0.877 30 S HN 0.687 nan 8.310 nan 0.000 0.488 31 F N 0.050 120.007 119.950 0.011 0.000 2.725 31 F HA 0.705 5.232 4.527 0.000 0.000 0.309 31 F C -1.311 174.490 175.800 0.001 0.000 1.132 31 F CA -1.164 56.841 58.000 0.008 0.000 0.957 31 F CB 1.115 40.120 39.000 0.009 0.000 1.286 31 F HN 0.014 nan 8.300 nan 0.000 0.440 32 K N 2.930 123.371 120.400 0.068 0.000 2.443 32 K HA 0.664 4.984 4.320 0.000 0.000 0.252 32 K C -1.784 174.924 176.600 0.181 0.000 0.933 32 K CA -0.880 55.380 56.287 -0.044 0.000 0.792 32 K CB 2.207 34.682 32.500 -0.040 0.000 1.185 32 K HN 1.019 nan 8.250 nan 0.000 0.425 33 R N 3.069 123.671 120.500 0.170 0.000 2.502 33 R HA 0.488 4.828 4.340 0.000 0.000 0.298 33 R C -0.623 175.747 176.300 0.117 0.000 1.018 33 R CA 0.323 56.541 56.100 0.197 0.000 0.899 33 R CB 1.415 31.904 30.300 0.315 0.000 1.181 33 R HN 0.936 nan 8.270 nan 0.000 0.444 34 G N 1.484 110.334 108.800 0.082 0.000 2.548 34 G HA2 -0.269 3.691 3.960 0.000 0.000 0.208 34 G HA3 -0.269 3.691 3.960 0.000 0.000 0.208 34 G C 0.079 175.008 174.900 0.048 0.000 1.308 34 G CA -0.045 45.092 45.100 0.063 0.000 0.924 34 G HN 0.805 nan 8.290 nan 0.000 0.540 35 S N -1.584 114.144 115.700 0.047 0.000 2.604 35 S HA 0.558 5.028 4.470 0.000 0.000 0.235 35 S C 2.245 176.873 174.600 0.046 0.000 1.043 35 S CA 1.231 59.453 58.200 0.037 0.000 0.997 35 S CB 0.669 63.888 63.200 0.032 0.000 0.956 35 S HN 2.175 nan 8.310 nan 0.000 0.535 36 A N 1.425 124.292 122.820 0.079 0.000 2.070 36 A HA 0.382 4.702 4.320 0.000 0.000 0.220 36 A C 0.712 178.354 177.584 0.097 0.000 1.159 36 A CA 0.720 52.836 52.037 0.132 0.000 0.656 36 A CB -0.413 18.726 19.000 0.230 0.000 0.800 36 A HN 0.571 nan 8.150 nan 0.000 0.453 37 L N -0.874 120.372 121.223 0.038 0.000 2.408 37 L HA 0.561 4.902 4.340 0.000 0.000 0.268 37 L C -0.620 176.205 176.870 -0.075 0.000 0.986 37 L CA -0.482 54.325 54.840 -0.055 0.000 0.820 37 L CB 2.272 44.279 42.059 -0.086 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.958 121.099 120.200 -0.099 0.000 2.369 38 E HA 0.357 4.707 4.350 0.000 0.000 0.270 38 E C -1.435 175.105 176.600 -0.100 0.000 0.909 38 E CA -0.888 55.462 56.400 -0.083 0.000 0.775 38 E CB 2.731 32.398 29.700 -0.054 0.000 1.270 38 E HN 0.592 nan 8.360 nan 0.000 0.445 39 E N 1.930 122.083 120.200 -0.079 0.000 2.216 39 E HA 0.417 4.767 4.350 0.000 0.000 0.279 39 E C -0.720 175.861 176.600 -0.032 0.000 0.997 39 E CA -0.754 55.608 56.400 -0.063 0.000 0.817 39 E CB 1.770 31.442 29.700 -0.045 0.000 1.096 39 E HN 0.154 nan 8.360 nan 0.000 0.393 40 K N 3.114 123.502 120.400 -0.019 0.000 2.581 40 K HA 0.081 4.401 4.320 0.000 0.000 0.249 40 K C -0.965 175.638 176.600 0.005 0.000 0.966 40 K CA -0.488 55.792 56.287 -0.012 0.000 0.811 40 K CB 1.110 33.593 32.500 -0.028 0.000 1.223 40 K HN 0.702 nan 8.250 nan 0.000 0.438 41 E N 3.373 123.578 120.200 0.008 0.000 2.199 41 E HA -0.381 3.969 4.350 0.000 0.000 0.208 41 E C -0.379 176.240 176.600 0.032 0.000 1.310 41 E CA 0.892 57.295 56.400 0.006 0.000 0.709 41 E CB -1.264 28.423 29.700 -0.020 0.000 1.127 41 E HN 0.933 nan 8.360 nan 0.000 0.354 42 N N -0.675 118.078 118.700 0.088 0.000 2.782 42 N HA -0.211 4.529 4.740 0.000 0.000 0.251 42 N C -0.695 174.977 175.510 0.270 0.000 1.101 42 N CA 1.645 54.817 53.050 0.203 0.000 0.764 42 N CB -0.140 38.432 38.487 0.142 0.000 1.122 42 N HN 0.352 nan 8.380 nan 0.000 0.561 43 K N 0.091 120.578 120.400 0.146 0.000 2.466 43 K HA 0.577 4.897 4.320 0.000 0.000 0.260 43 K C -0.411 176.203 176.600 0.024 0.000 1.011 43 K CA -0.703 55.663 56.287 0.132 0.000 0.871 43 K CB 1.582 34.125 32.500 0.073 0.000 1.404 43 K HN 0.008 nan 8.250 nan 0.000 0.450 44 I N 2.585 123.139 120.570 -0.028 0.000 2.321 44 I HA 0.184 4.354 4.170 0.000 0.000 0.291 44 I C -0.780 175.246 176.117 -0.151 0.000 0.998 44 I CA -0.861 60.340 61.300 -0.165 0.000 1.227 44 I CB 0.989 38.781 38.000 -0.346 0.000 1.368 44 I HN 0.251 nan 8.210 nan 0.000 0.466 45 L N 8.589 129.729 121.223 -0.139 0.000 2.289 45 L HA 0.437 4.777 4.340 0.000 0.000 0.285 45 L C -0.389 176.382 176.870 -0.165 0.000 1.049 45 L CA -0.200 54.562 54.840 -0.130 0.000 0.804 45 L CB 1.485 43.492 42.059 -0.087 0.000 1.195 45 L HN 0.272 nan 8.230 nan 0.000 0.428 46 V N 6.449 126.247 119.914 -0.192 0.000 2.461 46 V HA 0.345 4.465 4.120 0.000 0.000 0.275 46 V C 0.702 176.734 176.094 -0.103 0.000 1.047 46 V CA -0.498 61.671 62.300 -0.219 0.000 0.955 46 V CB 0.942 32.574 31.823 -0.319 0.000 0.988 46 V HN 0.770 nan 8.190 nan 0.000 0.471 47 K N 2.678 123.055 120.400 -0.039 0.000 2.360 47 K HA 0.348 4.668 4.320 0.000 0.000 0.196 47 K C 0.175 176.796 176.600 0.035 0.000 1.049 47 K CA 0.196 56.480 56.287 -0.005 0.000 1.049 47 K CB 0.987 33.488 32.500 0.002 0.000 0.881 47 K HN 0.691 nan 8.250 nan 0.000 0.542 48 E N 1.117 121.373 120.200 0.094 0.000 2.263 48 E HA 0.118 4.468 4.350 0.000 0.000 0.268 48 E C -0.854 175.864 176.600 0.196 0.000 0.884 48 E CA -0.442 56.032 56.400 0.123 0.000 0.766 48 E CB 2.132 31.909 29.700 0.128 0.000 1.196 48 E HN 0.030 nan 8.360 nan 0.000 0.416 49 T N 0.161 114.787 114.554 0.120 0.000 2.899 49 T HA 0.713 5.063 4.350 0.000 0.000 0.295 49 T C 0.546 175.322 174.700 0.127 0.000 1.033 49 T CA 0.333 62.513 62.100 0.132 0.000 1.084 49 T CB 1.279 70.174 68.868 0.045 0.000 0.979 49 T HN 0.681 nan 8.240 nan 0.000 0.532 50 G N 0.914 109.790 108.800 0.127 0.000 2.344 50 G HA2 0.353 4.313 3.960 0.000 0.000 0.282 50 G HA3 0.353 4.313 3.960 0.000 0.000 0.282 50 G C -2.107 172.696 174.900 -0.162 0.000 1.281 50 G CA -1.069 43.998 45.100 -0.055 0.000 0.877 50 G HN 0.708 nan 8.290 nan 0.000 0.494 51 Y N -0.083 120.136 120.300 -0.136 0.000 2.328 51 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 51 Y C -0.217 175.580 175.900 -0.172 0.000 1.008 51 Y CA -0.244 57.852 58.100 -0.007 0.000 1.129 51 Y CB 1.436 39.904 38.460 0.013 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 2.958 123.029 119.950 0.201 0.000 2.546 52 F HA 0.401 4.929 4.527 0.000 0.000 0.320 52 F C -0.738 175.216 175.800 0.257 0.000 1.076 52 F CA -1.421 56.691 58.000 0.188 0.000 0.928 52 F CB 1.279 40.330 39.000 0.085 0.000 1.189 52 F HN 0.281 nan 8.300 nan 0.000 0.465 53 F N 4.284 124.417 119.950 0.304 0.000 2.405 53 F HA 0.698 5.225 4.527 0.000 0.000 0.355 53 F C -0.861 175.092 175.800 0.255 0.000 1.121 53 F CA -0.995 57.148 58.000 0.238 0.000 1.112 53 F CB 0.280 39.395 39.000 0.193 0.000 1.126 53 F HN 0.251 nan 8.300 nan 0.000 0.481 54 I N 7.705 128.065 120.570 -0.351 0.000 2.474 54 I HA 0.410 4.581 4.170 0.000 0.000 0.294 54 I C -1.200 174.626 176.117 -0.485 0.000 1.005 54 I CA -1.042 60.071 61.300 -0.311 0.000 1.113 54 I CB 1.737 39.720 38.000 -0.029 0.000 1.289 54 I HN 0.630 nan 8.210 nan 0.000 0.436 55 Y N 2.858 122.949 120.300 -0.348 0.000 2.597 55 Y HA 0.951 5.501 4.550 0.000 0.000 0.340 55 Y C -0.518 175.367 175.900 -0.024 0.000 1.097 55 Y CA -1.246 56.663 58.100 -0.319 0.000 1.037 55 Y CB 1.778 40.099 38.460 -0.232 0.000 1.305 55 Y HN 0.644 nan 8.280 nan 0.000 0.463 56 G N 1.021 109.807 108.800 -0.024 0.000 2.667 56 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 56 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 56 G C -2.612 172.196 174.900 -0.153 0.000 1.467 56 G CA -0.961 44.160 45.100 0.035 0.000 0.852 56 G HN 0.883 nan 8.290 nan 0.000 0.521 57 Q N 0.074 119.618 119.800 -0.427 0.000 2.345 57 Q HA 0.715 5.055 4.340 0.000 0.000 0.275 57 Q C -1.877 173.788 176.000 -0.558 0.000 1.063 57 Q CA -0.741 54.787 55.803 -0.459 0.000 0.819 57 Q CB 3.011 31.372 28.738 -0.627 0.000 1.356 57 Q HN 0.551 nan 8.270 nan 0.000 0.418 58 V N 3.491 123.123 119.914 -0.469 0.000 2.760 58 V HA 0.418 4.538 4.120 0.000 0.000 0.309 58 V C -0.823 174.928 176.094 -0.572 0.000 1.077 58 V CA -0.829 61.107 62.300 -0.607 0.000 0.910 58 V CB 2.019 33.283 31.823 -0.932 0.000 1.008 58 V HN 0.809 nan 8.190 nan 0.000 0.424 59 L N 4.814 125.754 121.223 -0.472 0.000 2.255 59 L HA 0.548 4.888 4.340 0.000 0.000 0.289 59 L C -1.294 175.338 176.870 -0.396 0.000 1.046 59 L CA -0.386 54.276 54.840 -0.297 0.000 0.816 59 L CB 0.589 42.570 42.059 -0.129 0.000 1.197 59 L HN 0.645 nan 8.230 nan 0.000 0.427 60 Y N 2.306 122.593 120.300 -0.023 0.000 2.327 60 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 60 Y C 1.253 177.139 175.900 -0.023 0.000 1.035 60 Y CA -0.424 57.657 58.100 -0.032 0.000 1.165 60 Y CB 1.509 39.949 38.460 -0.033 0.000 1.181 60 Y HN 0.567 nan 8.280 nan 0.000 0.494 61 T N -1.991 112.623 114.554 0.100 0.000 3.380 61 T HA 0.135 4.485 4.350 0.000 0.000 0.289 61 T C -0.688 174.044 174.700 0.053 0.000 1.012 61 T CA -0.596 61.538 62.100 0.057 0.000 0.944 61 T CB -0.195 68.685 68.868 0.020 0.000 1.172 61 T HN 0.466 nan 8.240 nan 0.000 0.502 62 D N 2.123 122.568 120.400 0.075 0.000 2.192 62 D HA 0.247 4.887 4.640 0.000 0.000 0.246 62 D C 0.674 176.986 176.300 0.020 0.000 1.042 62 D CA -0.726 53.298 54.000 0.040 0.000 0.847 62 D CB 1.916 42.740 40.800 0.041 0.000 1.186 62 D HN 0.420 nan 8.370 nan 0.000 0.461 63 K N 1.123 121.533 120.400 0.016 0.000 2.520 63 K HA 0.120 4.440 4.320 0.000 0.000 0.205 63 K C 0.115 176.731 176.600 0.028 0.000 1.035 63 K CA -0.247 56.052 56.287 0.020 0.000 1.188 63 K CB -0.312 32.204 32.500 0.026 0.000 0.894 63 K HN 0.089 nan 8.250 nan 0.000 0.497 64 T N 2.676 117.229 114.554 -0.001 0.000 3.953 64 T HA -0.066 4.284 4.350 0.000 0.000 0.236 64 T C 0.145 174.846 174.700 0.002 0.000 0.861 64 T CA 0.253 62.368 62.100 0.025 0.000 0.909 64 T CB -1.319 67.523 68.868 -0.044 0.000 1.240 64 T HN 0.646 nan 8.240 nan 0.000 0.683 65 Y N -1.212 119.060 120.300 -0.046 0.000 3.301 65 Y HA -0.429 4.121 4.550 0.000 0.000 0.472 65 Y C 0.062 175.923 175.900 -0.065 0.000 0.996 65 Y CA 1.105 59.177 58.100 -0.047 0.000 2.852 65 Y CB -1.688 36.747 38.460 -0.042 0.000 0.797 65 Y HN 0.559 nan 8.280 nan 0.000 0.550 66 A N 1.302 123.563 122.820 -0.931 0.000 2.456 66 A HA 0.732 5.052 4.320 0.000 0.000 0.288 66 A C -0.636 176.567 177.584 -0.634 0.000 1.042 66 A CA -0.472 51.089 52.037 -0.794 0.000 0.738 66 A CB 1.062 19.432 19.000 -1.050 0.000 1.266 66 A HN 0.295 nan 8.150 nan 0.000 0.407 67 M N 1.024 120.299 119.600 -0.542 0.000 2.690 67 M HA 0.884 5.365 4.480 0.000 0.000 0.302 67 M C 0.347 176.175 176.300 -0.786 0.000 1.234 67 M CA -0.233 54.631 55.300 -0.728 0.000 0.853 67 M CB 1.865 33.875 32.600 -0.983 0.000 1.748 67 M HN 1.523 nan 8.290 nan 0.000 0.469 68 G N 0.346 108.649 108.800 -0.828 0.000 2.328 68 G HA2 0.504 4.464 3.960 0.000 0.000 0.295 68 G HA3 0.504 4.464 3.960 0.000 0.000 0.295 68 G C -1.849 173.046 174.900 -0.008 0.000 1.413 68 G CA -0.754 44.123 45.100 -0.371 0.000 0.817 68 G HN 1.027 nan 8.290 nan 0.000 0.546 69 H N -1.526 117.556 119.070 0.020 0.000 2.941 69 H HA 0.814 5.371 4.556 0.000 0.000 0.344 69 H C -1.393 173.928 175.328 -0.010 0.000 1.235 69 H CA -1.114 54.943 56.048 0.016 0.000 1.149 69 H CB 1.587 31.383 29.762 0.056 0.000 1.885 69 H HN 0.575 nan 8.280 nan 0.000 0.558 70 L N 1.420 122.677 121.223 0.055 0.000 2.386 70 L HA 0.495 4.835 4.340 0.000 0.000 0.271 70 L C -0.302 176.585 176.870 0.028 0.000 0.993 70 L CA -0.864 53.979 54.840 0.004 0.000 0.819 70 L CB 2.417 44.488 42.059 0.020 0.000 1.294 70 L HN 0.426 nan 8.230 nan 0.000 0.414 71 I N 2.753 123.348 120.570 0.041 0.000 2.312 71 I HA 0.290 4.461 4.170 0.000 0.000 0.290 71 I C -0.252 175.882 176.117 0.029 0.000 1.008 71 I CA -0.158 61.184 61.300 0.070 0.000 1.226 71 I CB 1.320 39.459 38.000 0.232 0.000 1.371 71 I HN 0.641 nan 8.210 nan 0.000 0.468 72 Q N 6.099 125.917 119.800 0.029 0.000 2.297 72 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 72 Q C -0.603 175.401 176.000 0.007 0.000 1.045 72 Q CA -1.013 54.789 55.803 -0.002 0.000 0.861 72 Q CB 3.025 31.763 28.738 0.000 0.000 1.344 72 Q HN 0.478 nan 8.270 nan 0.000 0.452 73 R N 1.195 121.676 120.500 -0.032 0.000 2.480 73 R HA 0.333 4.673 4.340 0.000 0.000 0.306 73 R C -1.213 175.062 176.300 -0.042 0.000 0.958 73 R CA -0.533 55.542 56.100 -0.041 0.000 0.861 73 R CB 1.066 31.327 30.300 -0.064 0.000 1.171 73 R HN 0.485 nan 8.270 nan 0.000 0.445 74 K N 4.218 124.592 120.400 -0.044 0.000 2.292 74 K HA 0.220 4.540 4.320 0.000 0.000 0.270 74 K C -0.602 175.964 176.600 -0.057 0.000 1.062 74 K CA -0.471 55.788 56.287 -0.046 0.000 0.916 74 K CB 1.576 34.049 32.500 -0.045 0.000 1.166 74 K HN 0.381 nan 8.250 nan 0.000 0.458 75 K N 1.679 122.050 120.400 -0.047 0.000 2.401 75 K HA 0.010 4.330 4.320 0.000 0.000 0.278 75 K C 1.184 177.748 176.600 -0.060 0.000 1.018 75 K CA -0.321 55.937 56.287 -0.048 0.000 0.981 75 K CB 0.919 33.413 32.500 -0.009 0.000 0.933 75 K HN 0.260 nan 8.250 nan 0.000 0.477 76 V N 1.556 121.403 119.914 -0.112 0.000 2.488 76 V HA -0.130 3.990 4.120 0.000 0.000 0.246 76 V C 0.651 176.756 176.094 0.018 0.000 1.046 76 V CA 0.995 63.224 62.300 -0.119 0.000 1.053 76 V CB -0.747 30.893 31.823 -0.305 0.000 0.679 76 V HN 0.683 nan 8.190 nan 0.000 0.458 77 H N -0.628 118.393 119.070 -0.082 0.000 2.466 77 H HA 0.688 5.244 4.556 0.000 0.000 0.338 77 H C -1.093 174.118 175.328 -0.196 0.000 1.091 77 H CA -0.802 55.141 56.048 -0.175 0.000 1.207 77 H CB 2.077 31.770 29.762 -0.114 0.000 1.466 77 H HN 0.082 nan 8.280 nan 0.000 0.493 78 V N 3.919 123.686 119.914 -0.245 0.000 2.735 78 V HA 0.371 4.491 4.120 0.000 0.000 0.310 78 V C -0.847 174.978 176.094 -0.448 0.000 1.061 78 V CA -0.880 61.311 62.300 -0.181 0.000 0.913 78 V CB 1.682 33.450 31.823 -0.092 0.000 1.005 78 V HN 0.540 nan 8.190 nan 0.000 0.428 79 F N 1.299 121.256 119.950 0.012 0.000 2.551 79 F HA 0.771 5.298 4.527 0.000 0.000 0.316 79 F C 1.131 176.931 175.800 -0.001 0.000 1.089 79 F CA 0.443 58.443 58.000 0.001 0.000 0.915 79 F CB 1.904 40.906 39.000 0.002 0.000 1.186 79 F HN 0.865 nan 8.300 nan 0.000 0.456 80 G N 2.314 111.213 108.800 0.165 0.000 2.685 80 G HA2 -0.390 3.571 3.960 0.000 0.000 0.329 80 G HA3 -0.390 3.571 3.960 0.000 0.000 0.329 80 G C 0.555 175.489 174.900 0.058 0.000 1.271 80 G CA 0.876 46.032 45.100 0.094 0.000 1.003 80 G HN 0.888 nan 8.290 nan 0.000 0.549 81 D N 1.695 122.127 120.400 0.053 0.000 2.395 81 D HA 0.199 4.839 4.640 0.000 0.000 0.226 81 D C 0.624 176.946 176.300 0.037 0.000 1.146 81 D CA 0.306 54.327 54.000 0.034 0.000 0.830 81 D CB -0.291 40.524 40.800 0.026 0.000 0.958 81 D HN 0.680 nan 8.370 nan 0.000 0.501 82 E N 0.080 120.313 120.200 0.056 0.000 2.418 82 E HA 0.123 4.473 4.350 0.000 0.000 0.261 82 E C -0.425 176.193 176.600 0.029 0.000 1.070 82 E CA -0.480 55.953 56.400 0.055 0.000 0.931 82 E CB 0.926 30.684 29.700 0.096 0.000 0.954 82 E HN 0.100 nan 8.360 nan 0.000 0.439 83 L N 2.086 123.321 121.223 0.019 0.000 2.305 83 L HA 0.021 4.361 4.340 0.000 0.000 0.281 83 L C 1.320 178.190 176.870 0.001 0.000 1.085 83 L CA 0.539 55.382 54.840 0.004 0.000 0.813 83 L CB 1.375 43.433 42.059 -0.002 0.000 1.157 83 L HN 0.562 nan 8.230 nan 0.000 0.436 84 S N 3.013 118.708 115.700 -0.009 0.000 2.561 84 S HA 0.096 4.566 4.470 0.000 0.000 0.225 84 S C 0.468 175.054 174.600 -0.023 0.000 0.977 84 S CA 0.026 58.217 58.200 -0.015 0.000 0.926 84 S CB 0.078 63.263 63.200 -0.025 0.000 0.769 84 S HN 0.379 nan 8.310 nan 0.000 0.533 85 L N 2.742 123.950 121.223 -0.026 0.000 2.319 85 L HA 0.617 4.958 4.340 0.000 0.000 0.281 85 L C -1.391 175.458 176.870 -0.034 0.000 1.005 85 L CA -0.534 54.286 54.840 -0.033 0.000 0.828 85 L CB 1.531 43.566 42.059 -0.039 0.000 1.227 85 L HN 0.050 nan 8.230 nan 0.000 0.415 86 V N 3.640 123.529 119.914 -0.043 0.000 2.495 86 V HA 0.356 4.476 4.120 0.000 0.000 0.298 86 V C 0.366 176.413 176.094 -0.078 0.000 1.031 86 V CA -0.613 61.653 62.300 -0.057 0.000 0.871 86 V CB 2.019 33.805 31.823 -0.062 0.000 0.988 86 V HN 0.823 nan 8.190 nan 0.000 0.432 87 T N 5.387 119.890 114.554 -0.084 0.000 2.738 87 T HA 0.335 4.685 4.350 0.000 0.000 0.298 87 T C 0.874 175.456 174.700 -0.196 0.000 0.962 87 T CA -0.466 61.573 62.100 -0.101 0.000 0.972 87 T CB 0.398 69.232 68.868 -0.057 0.000 0.928 87 T HN 0.301 nan 8.240 nan 0.000 0.474 88 L N 4.820 125.852 121.223 -0.318 0.000 2.007 88 L HA 0.381 4.721 4.340 0.000 0.000 0.205 88 L C 0.360 176.615 176.870 -1.025 0.000 1.073 88 L CA 1.522 55.915 54.840 -0.745 0.000 0.744 88 L CB -0.821 40.680 42.059 -0.930 0.000 0.898 88 L HN 0.708 nan 8.230 nan 0.000 0.435 89 F N -1.404 118.534 119.950 -0.019 0.000 2.588 89 F HA 0.604 5.131 4.527 0.000 0.000 0.310 89 F C 0.168 175.919 175.800 -0.081 0.000 1.082 89 F CA -1.072 56.903 58.000 -0.041 0.000 0.929 89 F CB 1.579 40.551 39.000 -0.047 0.000 1.254 89 F HN -0.116 nan 8.300 nan 0.000 0.455 90 R N 1.073 121.609 120.500 0.061 0.000 2.643 90 R HA 0.883 5.223 4.340 0.000 0.000 0.269 90 R C -1.798 174.436 176.300 -0.110 0.000 1.037 90 R CA -0.713 55.343 56.100 -0.074 0.000 0.894 90 R CB 1.654 31.916 30.300 -0.064 0.000 1.238 90 R HN 0.956 nan 8.270 nan 0.000 0.459 91 c N 1.112 119.572 118.600 -0.233 0.000 3.080 91 c HA 0.878 5.448 4.570 0.000 0.000 0.307 91 c C -0.536 173.453 174.090 -0.168 0.000 1.311 91 c CA -0.948 55.279 56.329 -0.168 0.000 1.533 91 c CB 0.755 43.182 42.510 -0.137 0.000 1.970 91 c HN 0.874 nan 8.230 nan 0.000 0.467 92 I N 1.294 121.795 120.570 -0.115 0.000 2.686 92 I HA 0.478 4.648 4.170 0.000 0.000 0.295 92 I C -1.097 174.957 176.117 -0.105 0.000 1.114 92 I CA -0.345 60.866 61.300 -0.148 0.000 1.038 92 I CB 2.057 39.975 38.000 -0.137 0.000 1.238 92 I HN 0.596 nan 8.210 nan 0.000 0.420 93 Q N 4.166 123.875 119.800 -0.153 0.000 2.304 93 Q HA 0.422 4.762 4.340 0.000 0.000 0.270 93 Q C -1.113 174.810 176.000 -0.129 0.000 1.035 93 Q CA -0.762 54.989 55.803 -0.087 0.000 0.781 93 Q CB 2.617 31.345 28.738 -0.017 0.000 1.261 93 Q HN 0.488 nan 8.270 nan 0.000 0.444 94 N N 2.382 121.038 118.700 -0.073 0.000 2.492 94 N HA 0.243 4.984 4.740 0.000 0.000 0.260 94 N C -0.211 175.273 175.510 -0.043 0.000 1.215 94 N CA 0.216 53.229 53.050 -0.062 0.000 0.923 94 N CB 0.660 39.147 38.487 -0.001 0.000 1.092 94 N HN 0.394 nan 8.380 nan 0.000 0.448 95 M N 1.985 121.559 119.600 -0.043 0.000 2.508 95 M HA 0.513 4.993 4.480 0.000 0.000 0.327 95 M C -2.061 174.252 176.300 0.023 0.000 1.160 95 M CA -2.158 53.134 55.300 -0.012 0.000 0.980 95 M CB 0.669 33.248 32.600 -0.034 0.000 1.693 95 M HN 0.208 nan 8.290 nan 0.000 0.452 96 P HA 0.349 nan 4.420 nan 0.000 0.281 96 P C 0.241 177.560 177.300 0.031 0.000 1.281 96 P CA -0.318 62.800 63.100 0.029 0.000 0.811 96 P CB 1.076 32.791 31.700 0.026 0.000 1.154 97 E N -0.615 119.601 120.200 0.028 0.000 2.140 97 E HA -0.075 4.275 4.350 0.000 0.000 0.191 97 E C 1.333 177.945 176.600 0.021 0.000 0.973 97 E CA 1.315 57.730 56.400 0.025 0.000 0.829 97 E CB -0.624 29.088 29.700 0.021 0.000 0.781 97 E HN 0.588 nan 8.360 nan 0.000 0.466 98 T N -0.846 113.720 114.554 0.019 0.000 2.645 98 T HA -0.046 4.304 4.350 0.000 0.000 0.233 98 T C 0.962 175.672 174.700 0.018 0.000 1.158 98 T CA 0.578 62.688 62.100 0.017 0.000 1.610 98 T CB -0.488 68.390 68.868 0.016 0.000 1.059 98 T HN 0.076 nan 8.240 nan 0.000 0.395 99 L N 2.951 124.186 121.223 0.019 0.000 2.417 99 L HA 0.396 4.736 4.340 0.000 0.000 0.258 99 L C -2.558 174.327 176.870 0.025 0.000 1.088 99 L CA -2.183 52.669 54.840 0.020 0.000 0.975 99 L CB 0.692 42.763 42.059 0.019 0.000 1.341 99 L HN 0.239 nan 8.230 nan 0.000 0.431 100 P HA -0.033 nan 4.420 nan 0.000 0.256 100 P C -0.617 176.710 177.300 0.044 0.000 1.173 100 P CA 0.508 63.631 63.100 0.037 0.000 0.768 100 P CB 0.226 31.949 31.700 0.038 0.000 0.758 101 N N 3.054 121.784 118.700 0.051 0.000 2.824 101 N HA 0.125 4.865 4.740 0.000 0.000 0.224 101 N C -1.302 174.247 175.510 0.065 0.000 1.418 101 N CA -0.316 52.765 53.050 0.052 0.000 0.743 101 N CB 0.451 38.960 38.487 0.037 0.000 1.395 101 N HN 0.274 nan 8.380 nan 0.000 0.548 102 N N 0.962 119.722 118.700 0.100 0.000 2.399 102 N HA 0.261 5.001 4.740 0.000 0.000 0.284 102 N C -0.541 175.071 175.510 0.169 0.000 1.025 102 N CA -0.264 52.858 53.050 0.121 0.000 0.885 102 N CB 1.978 40.537 38.487 0.120 0.000 1.339 102 N HN 0.292 nan 8.380 nan 0.000 0.487 103 S N 0.249 116.021 115.700 0.120 0.000 2.525 103 S HA 0.564 5.034 4.470 0.000 0.000 0.290 103 S C -0.100 174.604 174.600 0.173 0.000 1.152 103 S CA -0.734 57.523 58.200 0.095 0.000 1.072 103 S CB 1.463 64.689 63.200 0.043 0.000 1.027 103 S HN 0.563 nan 8.310 nan 0.000 0.500 104 c N 4.410 123.154 118.600 0.240 0.000 2.396 104 c HA 0.718 5.288 4.570 0.000 0.000 0.321 104 c C -0.966 173.313 174.090 0.315 0.000 1.233 104 c CA -0.725 55.770 56.329 0.278 0.000 1.440 104 c CB -0.187 42.499 42.510 0.293 0.000 2.110 104 c HN 0.984 nan 8.230 nan 0.000 0.473 105 Y N 4.379 124.762 120.300 0.138 0.000 2.446 105 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 105 Y C -0.051 175.920 175.900 0.118 0.000 1.055 105 Y CA 0.150 58.331 58.100 0.135 0.000 1.101 105 Y CB 1.560 40.097 38.460 0.128 0.000 1.221 105 Y HN 0.780 nan 8.280 nan 0.000 0.460 106 S N 3.595 119.044 115.700 -0.418 0.000 2.535 106 S HA 0.877 5.347 4.470 0.000 0.000 0.272 106 S C -1.762 172.535 174.600 -0.505 0.000 1.149 106 S CA 0.004 58.048 58.200 -0.259 0.000 0.888 106 S CB 0.900 64.029 63.200 -0.119 0.000 1.110 106 S HN 1.251 nan 8.310 nan 0.000 0.463 107 A N 2.097 124.673 122.820 -0.408 0.000 2.609 107 A HA 1.037 5.357 4.320 0.000 0.000 0.291 107 A C -0.051 176.986 177.584 -0.912 0.000 1.096 107 A CA -0.201 51.466 52.037 -0.618 0.000 0.684 107 A CB 1.136 19.897 19.000 -0.398 0.000 1.282 107 A HN 1.760 nan 8.150 nan 0.000 0.412 108 G N -0.865 107.187 108.800 -1.247 0.000 2.495 108 G HA2 0.558 4.518 3.960 0.000 0.000 0.294 108 G HA3 0.558 4.518 3.960 0.000 0.000 0.294 108 G C -1.684 173.080 174.900 -0.227 0.000 1.397 108 G CA -0.559 43.944 45.100 -0.996 0.000 0.790 108 G HN 0.783 nan 8.290 nan 0.000 0.486 109 I N 0.601 121.323 120.570 0.254 0.000 2.460 109 I HA 0.699 4.870 4.170 0.000 0.000 0.298 109 I C 0.378 176.780 176.117 0.475 0.000 0.989 109 I CA -0.732 60.806 61.300 0.396 0.000 1.173 109 I CB 1.913 40.130 38.000 0.361 0.000 1.338 109 I HN 0.788 nan 8.210 nan 0.000 0.456 110 A N 4.749 127.814 122.820 0.409 0.000 2.587 110 A HA 0.704 5.024 4.320 0.000 0.000 0.293 110 A C -1.193 176.513 177.584 0.205 0.000 1.087 110 A CA -0.763 51.444 52.037 0.284 0.000 0.692 110 A CB 1.852 20.967 19.000 0.191 0.000 1.291 110 A HN 0.614 nan 8.150 nan 0.000 0.407 111 K N 1.228 121.650 120.400 0.037 0.000 2.234 111 K HA 0.708 5.028 4.320 0.000 0.000 0.277 111 K C -1.302 175.254 176.600 -0.074 0.000 1.038 111 K CA 0.048 56.206 56.287 -0.216 0.000 0.888 111 K CB 0.211 32.499 32.500 -0.353 0.000 1.091 111 K HN 0.574 nan 8.250 nan 0.000 0.467 112 L N 2.706 123.927 121.223 -0.003 0.000 2.309 112 L HA 0.589 4.929 4.340 0.000 0.000 0.261 112 L C -0.202 176.659 176.870 -0.016 0.000 1.021 112 L CA -1.035 53.781 54.840 -0.039 0.000 0.823 112 L CB 2.199 44.152 42.059 -0.177 0.000 1.366 112 L HN 0.666 nan 8.230 nan 0.000 0.423 113 E N -0.124 120.034 120.200 -0.071 0.000 2.336 113 E HA 0.317 4.667 4.350 0.000 0.000 0.267 113 E C -1.318 175.222 176.600 -0.100 0.000 0.906 113 E CA -0.972 55.389 56.400 -0.065 0.000 0.781 113 E CB 2.172 31.813 29.700 -0.099 0.000 1.261 113 E HN 0.452 nan 8.360 nan 0.000 0.436 114 E N 0.165 120.321 120.200 -0.073 0.000 2.652 114 E HA -0.010 4.340 4.350 0.000 0.000 0.255 114 E C 0.687 177.206 176.600 -0.135 0.000 0.952 114 E CA 1.375 57.729 56.400 -0.077 0.000 0.947 114 E CB 0.223 29.895 29.700 -0.046 0.000 0.912 114 E HN 0.854 nan 8.360 nan 0.000 0.489 115 G N 3.681 112.411 108.800 -0.117 0.000 2.258 115 G HA2 -0.221 3.739 3.960 0.000 0.000 0.233 115 G HA3 -0.221 3.739 3.960 0.000 0.000 0.233 115 G C 0.060 174.882 174.900 -0.130 0.000 1.006 115 G CA 0.008 45.035 45.100 -0.122 0.000 0.620 115 G HN 0.572 nan 8.290 nan 0.000 0.511 116 D N 1.661 121.971 120.400 -0.150 0.000 2.382 116 D HA 0.507 5.147 4.640 0.000 0.000 0.240 116 D C 0.623 176.842 176.300 -0.134 0.000 1.146 116 D CA 0.566 54.482 54.000 -0.140 0.000 0.897 116 D CB 0.637 41.345 40.800 -0.153 0.000 1.197 116 D HN 0.590 nan 8.370 nan 0.000 0.432 117 E N 0.435 120.572 120.200 -0.105 0.000 2.293 117 E HA 0.486 4.836 4.350 0.000 0.000 0.270 117 E C -0.639 175.928 176.600 -0.055 0.000 0.879 117 E CA -0.712 55.637 56.400 -0.085 0.000 0.756 117 E CB 2.048 31.715 29.700 -0.055 0.000 1.208 117 E HN 0.197 nan 8.360 nan 0.000 0.428 118 L N 2.547 123.750 121.223 -0.033 0.000 2.334 118 L HA 0.475 4.815 4.340 0.000 0.000 0.276 118 L C -0.305 176.705 176.870 0.233 0.000 1.014 118 L CA -0.625 54.258 54.840 0.072 0.000 0.815 118 L CB 1.510 43.575 42.059 0.010 0.000 1.268 118 L HN 0.571 nan 8.230 nan 0.000 0.428 119 Q N 2.649 122.604 119.800 0.258 0.000 2.418 119 Q HA 0.519 4.859 4.340 0.000 0.000 0.282 119 Q C -1.937 174.017 176.000 -0.077 0.000 1.044 119 Q CA -0.943 54.979 55.803 0.199 0.000 0.813 119 Q CB 2.713 31.566 28.738 0.192 0.000 1.428 119 Q HN 0.396 nan 8.270 nan 0.000 0.402 120 L N 2.011 123.065 121.223 -0.282 0.000 2.280 120 L HA 0.857 5.197 4.340 0.000 0.000 0.287 120 L C -1.407 175.420 176.870 -0.072 0.000 1.023 120 L CA -0.046 54.573 54.840 -0.368 0.000 0.819 120 L CB 0.737 42.413 42.059 -0.638 0.000 1.212 120 L HN 0.934 nan 8.230 nan 0.000 0.420 121 A N 6.344 129.111 122.820 -0.088 0.000 2.365 121 A HA 0.795 5.115 4.320 0.000 0.000 0.318 121 A C -0.800 176.713 177.584 -0.118 0.000 1.091 121 A CA -0.574 51.304 52.037 -0.266 0.000 0.763 121 A CB 1.185 20.053 19.000 -0.220 0.000 1.248 121 A HN 0.654 nan 8.150 nan 0.000 0.442 122 I N 2.585 123.023 120.570 -0.221 0.000 2.354 122 I HA 0.298 4.469 4.170 0.000 0.000 0.286 122 I C -2.190 173.774 176.117 -0.256 0.000 1.007 122 I CA -2.018 59.212 61.300 -0.117 0.000 1.167 122 I CB 2.335 40.294 38.000 -0.068 0.000 1.320 122 I HN 0.363 nan 8.210 nan 0.000 0.458 123 P HA 0.132 nan 4.420 nan 0.000 0.249 123 P C -0.294 176.688 177.300 -0.529 0.000 1.686 123 P CA 0.221 62.862 63.100 -0.764 0.000 0.873 123 P CB -0.170 31.236 31.700 -0.489 0.000 1.828 124 R N 0.670 120.942 120.500 -0.381 0.000 2.795 124 R HA 0.263 4.603 4.340 0.000 0.000 0.275 124 R C -0.522 175.677 176.300 -0.169 0.000 0.981 124 R CA -0.714 55.241 56.100 -0.241 0.000 0.917 124 R CB 1.674 31.869 30.300 -0.174 0.000 1.202 124 R HN -0.047 nan 8.270 nan 0.000 0.469 125 E N 2.328 122.459 120.200 -0.114 0.000 1.932 125 E HA 0.021 4.371 4.350 0.000 0.000 0.275 125 E C -0.683 175.892 176.600 -0.042 0.000 1.159 125 E CA 0.131 56.493 56.400 -0.063 0.000 0.905 125 E CB -0.115 29.560 29.700 -0.042 0.000 1.059 125 E HN 0.577 nan 8.360 nan 0.000 0.400 126 N N 1.438 120.118 118.700 -0.035 0.000 2.753 126 N HA -0.207 4.533 4.740 0.000 0.000 0.252 126 N C -0.798 174.697 175.510 -0.026 0.000 1.071 126 N CA 0.569 53.605 53.050 -0.022 0.000 0.690 126 N CB -0.569 37.910 38.487 -0.012 0.000 0.906 126 N HN 0.559 nan 8.380 nan 0.000 0.552 127 A N 0.844 123.642 122.820 -0.036 0.000 2.584 127 A HA 0.039 4.359 4.320 0.000 0.000 0.239 127 A C 0.516 178.098 177.584 -0.002 0.000 1.043 127 A CA 0.525 52.552 52.037 -0.016 0.000 0.756 127 A CB 0.256 19.253 19.000 -0.005 0.000 0.963 127 A HN 0.335 nan 8.150 nan 0.000 0.511 128 Q N 1.391 121.202 119.800 0.018 0.000 2.389 128 Q HA 0.441 4.782 4.340 0.000 0.000 0.244 128 Q C -0.975 175.038 176.000 0.021 0.000 1.056 128 Q CA 0.227 56.037 55.803 0.012 0.000 0.908 128 Q CB 0.637 29.385 28.738 0.017 0.000 1.273 128 Q HN 0.576 nan 8.270 nan 0.000 0.471 129 I N 0.428 120.979 120.570 -0.032 0.000 2.740 129 I HA 0.249 4.419 4.170 0.000 0.000 0.303 129 I C 0.106 176.160 176.117 -0.105 0.000 1.044 129 I CA -0.465 60.775 61.300 -0.101 0.000 1.064 129 I CB 2.194 40.098 38.000 -0.160 0.000 1.249 129 I HN 0.320 nan 8.210 nan 0.000 0.433 130 S N 4.011 119.633 115.700 -0.129 0.000 2.562 130 S HA 0.472 4.942 4.470 0.000 0.000 0.275 130 S C -0.028 174.514 174.600 -0.096 0.000 1.281 130 S CA -0.250 57.899 58.200 -0.086 0.000 1.045 130 S CB 0.455 63.616 63.200 -0.064 0.000 0.962 130 S HN 0.432 nan 8.310 nan 0.000 0.503 131 L N 3.814 125.000 121.223 -0.062 0.000 3.017 131 L HA 0.461 4.801 4.340 0.000 0.000 0.255 131 L C -0.437 176.434 176.870 0.002 0.000 1.247 131 L CA 0.039 54.846 54.840 -0.056 0.000 1.038 131 L CB 0.162 42.180 42.059 -0.068 0.000 1.380 131 L HN 0.544 nan 8.230 nan 0.000 0.548 132 D N -0.443 119.971 120.400 0.023 0.000 2.308 132 D HA 0.240 4.880 4.640 0.000 0.000 0.251 132 D C 1.422 177.794 176.300 0.121 0.000 1.127 132 D CA 0.220 54.257 54.000 0.062 0.000 0.876 132 D CB 1.823 42.657 40.800 0.055 0.000 1.176 132 D HN 0.173 nan 8.370 nan 0.000 0.446 133 G N 1.755 110.640 108.800 0.141 0.000 2.535 133 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 133 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 133 G C 0.877 175.931 174.900 0.257 0.000 1.122 133 G CA 0.477 45.702 45.100 0.208 0.000 0.769 133 G HN 0.543 nan 8.290 nan 0.000 0.549 134 D N 0.093 120.620 120.400 0.212 0.000 2.360 134 D HA -0.035 4.605 4.640 0.000 0.000 0.210 134 D C 2.117 178.626 176.300 0.348 0.000 1.047 134 D CA 0.868 55.005 54.000 0.228 0.000 0.854 134 D CB -0.213 40.664 40.800 0.128 0.000 0.936 134 D HN 0.418 nan 8.370 nan 0.000 0.514 135 V N -2.637 117.449 119.914 0.286 0.000 3.455 135 V HA 0.292 4.412 4.120 0.000 0.000 0.250 135 V C 0.820 176.941 176.094 0.044 0.000 1.230 135 V CA 0.658 63.073 62.300 0.191 0.000 1.105 135 V CB 0.177 32.043 31.823 0.072 0.000 0.850 135 V HN 0.199 nan 8.190 nan 0.000 0.461 136 T N 2.046 116.657 114.554 0.095 0.000 2.906 136 T HA 0.719 5.069 4.350 0.000 0.000 0.302 136 T C -1.039 173.827 174.700 0.277 0.000 1.002 136 T CA -0.490 61.577 62.100 -0.056 0.000 0.988 136 T CB 0.748 69.544 68.868 -0.119 0.000 0.972 136 T HN 0.572 nan 8.240 nan 0.000 0.447 137 F N 2.921 123.053 119.950 0.304 0.000 2.664 137 F HA 0.945 5.472 4.527 0.000 0.000 0.317 137 F C -1.860 173.983 175.800 0.071 0.000 1.108 137 F CA -1.931 56.227 58.000 0.263 0.000 0.957 137 F CB 1.267 40.402 39.000 0.226 0.000 1.365 137 F HN 0.441 nan 8.300 nan 0.000 0.475 138 F N 0.430 120.197 119.950 -0.306 0.000 2.596 138 F HA 0.847 5.374 4.527 0.000 0.000 0.311 138 F C -0.699 174.713 175.800 -0.646 0.000 1.116 138 F CA -1.134 56.502 58.000 -0.608 0.000 0.957 138 F CB 1.938 40.226 39.000 -1.187 0.000 1.250 138 F HN 0.993 nan 8.300 nan 0.000 0.444 139 G N 2.192 110.239 108.800 -1.255 0.000 2.646 139 G HA2 0.809 4.769 3.960 0.000 0.000 0.291 139 G HA3 0.809 4.769 3.960 0.000 0.000 0.291 139 G C -2.453 171.700 174.900 -1.244 0.000 1.445 139 G CA -0.324 43.971 45.100 -1.341 0.000 0.814 139 G HN 1.174 nan 8.290 nan 0.000 0.495 140 A N -0.171 122.278 122.820 -0.619 0.000 2.449 140 A HA 0.861 5.182 4.320 0.000 0.000 0.302 140 A C -1.415 176.239 177.584 0.117 0.000 1.048 140 A CA -0.614 51.289 52.037 -0.224 0.000 0.708 140 A CB 1.907 20.730 19.000 -0.294 0.000 1.274 140 A HN 1.585 nan 8.150 nan 0.000 0.410 141 L N 1.431 122.865 121.223 0.351 0.000 2.410 141 L HA 0.626 4.966 4.340 0.000 0.000 0.270 141 L C -0.406 176.664 176.870 0.334 0.000 0.983 141 L CA -0.644 54.416 54.840 0.366 0.000 0.822 141 L CB 1.744 44.055 42.059 0.421 0.000 1.285 141 L HN 0.817 nan 8.230 nan 0.000 0.409 142 K N 5.000 125.498 120.400 0.164 0.000 2.276 142 K HA 0.475 4.796 4.320 0.000 0.000 0.283 142 K C -1.063 175.450 176.600 -0.145 0.000 1.044 142 K CA -0.463 55.667 56.287 -0.260 0.000 0.944 142 K CB 0.813 33.080 32.500 -0.388 0.000 1.012 142 K HN 0.640 nan 8.250 nan 0.000 0.472 143 L N 5.222 126.342 121.223 -0.171 0.000 2.375 143 L HA 0.295 4.635 4.340 0.000 0.000 0.271 143 L C 0.410 177.233 176.870 -0.078 0.000 1.107 143 L CA -0.834 53.969 54.840 -0.061 0.000 0.806 143 L CB 0.725 42.787 42.059 0.005 0.000 1.146 143 L HN 0.597 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.193 121.223 -0.050 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502